相关论文: Robust Diffusive Proton Motions in Phase IV of Sol…
The solid acids CsH$_2$PO$_4$ and Cs$_7$(H$_4$PO$_4$)(H$_2$PO$_4$)$_8$ pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recently developed machine-learned force field (MLFF) MACE to…
The process of momentum and energy transfer between a massive body and a background medium it is moving through is known as dynamical friction (DF). It is key to our understanding of many astrophysical systems. We present a series of…
We present and evaluate an efficient method for simulating Raman spectra from molecular dynamics (MD) calculations {\it without} defining normal modes. We apply the method to high pressure hydrogen in the high-temperature "Phase IV": a…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
We present experimental measurements of dynamical heterogeneities in a dense system of microgel spheres, sheared at different rates and at different packing fractions in a microfluidic channel, and visualized with high speed digital video…
We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
We perform extensive MD simulations of two-dimensional systems of hard disks, focusing on the \emph{on}-collision statistical properties. We analyze the distribution functions of velocity, free flight time and free path length for packing…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
We study the problem of homogenization for inertial particles moving in a periodic velocity field, and subject to molecular diffusion. We show that, under appropriate assumptions on the velocity field, the large scale, long time behavior of…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
The principle of permanence of large eddies is one of the central pillars onto which our understanding of decaying homogeneous turbulence is built. The validity conditions of this principle have been thoroughly discussed for constant…
Turbulence is essential for understanding the structure and dynamics of molecular clouds and star-forming regions. There is a need for adequate tools to describe and characterize the properties of turbulent flows. One-point probability…
Solid-state materials have recently emerged as a new stage of strong-field physics and attosecond science. The mechanism of the electron dynamics driven by an ultrashort intense laser pulse is under intensive discussion. Here we…
In this study, three-dimensional simulations of a reacting hydrogen jet in supersonic crossflow using a structure-preserving discontinuous Galerkin (DG) formulation are examined. The hydrogen jet, with a momentum flux ratio of five, is…
Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
Using Stokesian dynamics simulations, we examine the flow of a monodisperse, neutrally buoyant, homogeneous suspension of non-Brownian solid spheres in simple shear, starting from a large number of independent hard-sphere distributions and…